(1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 720373
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)C/C=C/c1occc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)C/C=C/c1ccco1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N2O2/c25-22(23-17-11-15-5-1-2-6-16(15)12-17)21-19-13-24(14-20(19)21)9-3-7-18-8-4-10-26-18/h1-8,10,17,19-21H,9,11-14H2,(H,23,25)/b7-3+/t19-,20+,21+
• InChIKey: OWOPGZKNKCMLRM-VBIRGSRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6S)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-(2,3-dihydro-1H-inden-2-yl)-3-[(2E)-3-(2-furyl)prop-2-en-1-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14425945
• LogD (pH = 7.4): 1.9023204
• Log P: 2.5645213
• Molar Refractivity: 102.6974 cm^3
• Polarizability: 39.26912 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -5.09
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5